3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]amino]benzonitrile

C20H18N4O2 — CID 56677045

IUPAC3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]amino]benzonitrile
SMILESCc1cc(C)c(Oc2ccc(=O)n(Nc3cccc(C#N)c3)n2)c(C)c1
InChIInChI=1S/C20H18N4O2/c1-13-9-14(2)20(15(3)10-13)26-18-7-8-19(25)24(23-18)22-17-6-4-5-16(11-17)12-21/h4-11,22H,1-3H3
InChIKeyVUNOLZBDXZYVDZ-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.71
Rot. Bonds4

About 3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]amino]benzonitrile

3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]amino]benzonitrile (PubChem CID 56677045) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]amino]benzonitrile
PubChem CID56677045
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]amino]benzonitrile
SMILESCc1cc(C)c(Oc2ccc(=O)n(Nc3cccc(C#N)c3)n2)c(C)c1
InChIInChI=1S/C20H18N4O2/c1-13-9-14(2)20(15(3)10-13)26-18-7-8-19(25)24(23-18)22-17-6-4-5-16(11-17)12-21/h4-11,22H,1-3H3
InChIKeyVUNOLZBDXZYVDZ-UHFFFAOYSA-N
XLogP3.71
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-oxo-3-(2,4,6-trimethylanilino)pyridazin-1-yl]amino]benzonitrile
CID 56666782
3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]methyl]benzonitrile
CID 23660217
4-[[4-(4-chloro-2,6-dimethylphenoxy)-1-oxophthalazin-2-yl]amino]benzonitrile
CID 56673735
3-(3-amino-5-methylanilino)benzonitrile
CID 112647049
3-[(5-methyl-3-pyridinyl)amino]benzonitrile
CID 71051336
5-(3-cyanoanilino)-N-(2,4,6-trimethylphenyl)pyridine-3-carboxamide
CID 109243920
1-cyano-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 54947831
2-amino-N-(3-cyanophenyl)-6-methylbenzenesulfonamide
CID 43452384
N'-(3-cyanophenyl)-N-(2,4-dimethylphenyl)oxamide
CID 108986817
3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
CID 80927950
N-(3-cyanophenyl)-2-(4-methyl-6-oxopyrimidin-1-yl)acetamide
CID 61224567
(2S)-N-(3-cyanophenyl)-2-(4-formyl-2,6-dimethylphenoxy)propanamide
CID 7696286

Frequently Asked Questions

What is the IUPAC name of 3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]amino]benzonitrile (CID 56677045) is 3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]amino]benzonitrile is Cc1cc(C)c(Oc2ccc(=O)n(Nc3cccc(C#N)c3)n2)c(C)c1.
What is the InChIKey of 3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]amino]benzonitrile?
The InChIKey is VUNOLZBDXZYVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-13-9-14(2)20(15(3)10-13)26-18-7-8-19(25)24(23-18)22-17-6-4-5-16(11-17)12-21/h4-11,22H,1-3H3.
What are the key properties of 3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]amino]benzonitrile?
3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]amino]benzonitrile has a molecular weight of 346.39 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]amino]benzonitrile is sourced from PubChem (CID 56677045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).